add fftw3 library

[ltalirz]

When running the old binary on MacOS, I'm getting

WARNING : FFT library FFTW3 is not available Trying FFTSG as a default

Checklist

• Used a personal fork of the feedstock to propose changes
• Bumped the build number (if the version is unchanged)
• Reset the build number to 0 (if the version changed)
• Re-rendered with the latest conda-smithy (Use the phrase @conda-forge-admin, please rerender in a comment in this PR for automated rerendering)
• Ensured the license file is being packaged.

[conda-forge-linter]

Hi! This is the friendly automated conda-forge-linting service.

I just wanted to let you know that I linted all conda-recipes in your PR (recipe) and found it was in an excellent condition.

[ltalirz]

@conda-forge-admin, please rerender

[ltalirz]

@dev-zero I'm trying to add fftw3 here, but I seem to be doing something wrong - it looks like the addition of the flag had no effect at all:

Skipping QS/regtest-negf-fft : missing required feature : fftw3

Do you spot what I'm doing wrong here?

I tried copying the approach from https://github.com/cp2k/cp2k/blob/master/arch/FreeBSD-gfortran.ssmp

[dev-zero]

just checked the build log, and for example I saw this:

$BUILD_PREFIX/bin/x86_64-conda-linux-gnu-gfortran -c -fopenmp -march=nocona -mtune=haswell -ftree-vectorize -fPIC -fstack-protector-strong -fno-plt -O2 -ffunction-sections -pipe -isystem $PREFIX/include -fdebug-prefix-map=$SRC_DIR=/usr/local/src/conda/cp2k-7.1.0 -fdebug-prefix-map=$PREFIX=/usr/local/src/conda-prefix -ffree-form -fopenmp -D__COMPILE_ARCH="\"Linux-x86-64-conda\"" -D__COMPILE_DATE="\"Wed Jan 13 11:40:57 UTC 2021\"" -D__COMPILE_HOST="\"d29f49a47d40\"" -D__COMPILE_REVISION="\"git:e635599\"" -D__DATA_DIR="\"$SRC_DIR/data\"" -D__SHORT_FILE__="\"ls_matrix_exp.F\"" -I'$SRC_DIR/src/' -I'$SRC_DIR/obj/Linux-x86-64-conda/ssmp/exts/dbcsr' ls_matrix_exp.F90

which means -D__FFTW3 is missing for example. Checking your commits it seems that in recipe/Linux-x86-64-conda.ssmp you are defining DFLAGS but you're not using that var in either CFLAGS and FCFLAGS

[ltalirz]

Oops ;-)

Thanks for spotting this

[dev-zero]

btw, since libxsmm is in conda, that might be an important lib to add, just have to ensure first whether the conda package also builds libxsmmf (the Fortran bindings)

[ltalirz]

Ok, will check!

By the way, libint and libxc are also on conda-forge.
Does one need to pick a specific version of those?

[dev-zero]

libint is required for everything Hartree-Fock (and MP2/RPA), which probably require a bit more resources to run AND we need a specifically configured libint, see https://github.com/cp2k/libint-cp2k . Situation might change if we can land cp2k/cp2k#1232 at some point (but nobody is working on that afaik).
libxc on the other might be worthwhile, but please be aware that we currently only support 4.3.4 and the upcoming 5.1, but not 5.0

[ltalirz]

Linux

Number of FAILED  tests 0
Number of WRONG   tests 0
Number of CORRECT tests 2805
Number of NEW     tests 3
Total number of   tests 2808
GREPME 0 0 2805 3 2808 X

MacOS

Number of FAILED  tests 1
Number of WRONG   tests 0
Number of CORRECT tests 2804
Number of NEW     tests 3
Total number of   tests 2808
GREPME 1 0 2804 3 2808 X

The one failure was in $SRC_DIR/regtesting/Darwin-x86-64-conda/ssmp/TEST-Darwin-x86-64-conda-ssmp-2021-01-13_17-23-44/QS/regtest-pao-2/H2O_pao_exp_cluster_sp.inp.out

I'm going to assume that this is not related to fftw and will merge.

[ltalirz]

Ah no - I can't merge! I guess because I opened the PR.
Anybody?? ;-)

[ltalirz]

It was because of the draft status ;-)